methyl 3-(7-chloro-2-{[2-(1H-1,2,4-triazol-1-yl)acetamido]methyl}-2,3-dihydro-1-benzofuran-5-yl)benzoate

• ChemBase编号: 572967
• 分子式: C21H19ClN4O4
• 平均质量: 426.85296
• 单一同位素质量: 426.10948279
• SMILES: c12c(cc(cc2Cl)c2cc(C(=O)OC)ccc2)CC(O1)CNC(=O)Cn1ncnc1
• Canonical SMILES: COC(=O)c1cccc(c1)c1cc2CC(Oc2c(c1)Cl)CNC(=O)Cn1cncn1
• InChI: InChI=1S/C21H19ClN4O4/c1-29-21(28)14-4-2-3-13(5-14)15-6-16-7-17(30-20(16)18(22)8-15)9-24-19(27)10-26-12-23-11-25-26/h2-6,8,11-12,17H,7,9-10H2,1H3,(H,24,27)
• InChIKey: PHKWTVCQQVXIJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(7-chloro-2-{[2-(1H-1,2,4-triazol-1-yl)acetamido]methyl}-2,3-dihydro-1-benzofuran-5-yl)benzoate
• IUPAC传统名: methyl 3-(7-chloro-2-{[2-(1,2,4-triazol-1-yl)acetamido]methyl}-2,3-dihydro-1-benzofuran-5-yl)benzoate
• 别名: methyl 3-(7-chloro-2-{[(1H-1,2,4-triazol-1-ylacetyl)amino]methyl}-2,3-dihydro-1-benzofuran-5-yl)benzoate

理论计算性质

JChem

• Acid pKa: 13.99093
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6075506
• LogD (pH = 7.4): 2.6077526
• Log P: 2.6077552
• 摩尔折射率: 122.4373 cm^3
• 极化性: 43.484783 Å^3
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.83
• LOG S: -5.62
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 6